FMO DATABASE

FMODB ID: KGZ63

Calculation Name: 2NWC-A-Xray372

Preferred Name: 60 kDa chaperonin

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2NWC

Chain ID: A

ChEMBL ID: CHEMBL4296299

UniProt ID: P0A6F5

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	524
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9227072.272462
FMO2-HF: Nuclear repulsion	9031872.411786
FMO2-HF: Total energy	-195199.860676
FMO2-MP2: Total energy	-195763.527941

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-2.073	0.572	0.638	-1.543	-1.739	0.001

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : -0.001

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	LYS	1	0.801	0.874	2.550	0.399	2.316	0.611	-1.161	-1.366	0.004
4	A	5	ASP	-1	-0.862	-0.927	6.428	0.086	0.086	0.000	0.000	0.000	0.000
5	A	6	VAL	0	-0.031	-0.031	9.738	-0.097	-0.097	0.000	0.000	0.000	0.000
6	A	7	LYS	1	0.829	0.926	12.477	0.219	0.219	0.000	0.000	0.000	0.000
7	A	8	PHE	0	0.038	-0.007	16.001	-0.021	-0.021	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.072	0.042	19.268	0.010	0.010	0.000	0.000	0.000	0.000
9	A	10	ASN	0	-0.031	-0.029	22.462	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.810	-0.895	18.565	-0.132	-0.132	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.019	0.015	18.272	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.869	0.911	19.290	0.107	0.107	0.000	0.000	0.000	0.000
13	A	14	VAL	0	-0.019	-0.013	22.411	0.003	0.003	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.748	0.857	17.643	0.145	0.145	0.000	0.000	0.000	0.000
15	A	16	MET	0	0.029	0.021	19.228	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.019	-0.002	20.547	0.003	0.003	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.846	0.910	21.806	0.107	0.107	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.051	0.018	20.703	0.004	0.004	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.010	-0.005	21.533	0.003	0.003	0.000	0.000	0.000	0.000
20	A	21	ASN	0	0.008	0.016	24.201	0.007	0.007	0.000	0.000	0.000	0.000
21	A	22	VAL	0	-0.004	0.009	23.576	0.007	0.007	0.000	0.000	0.000	0.000
22	A	23	LEU	0	0.005	0.023	24.035	0.004	0.004	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.019	-0.004	25.880	0.007	0.007	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.851	-0.942	29.088	-0.071	-0.071	0.000	0.000	0.000	0.000
25	A	26	ALA	0	-0.013	0.011	28.295	0.006	0.006	0.000	0.000	0.000	0.000
26	A	27	VAL	0	0.019	0.008	28.762	0.005	0.005	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.792	0.903	31.472	0.075	0.075	0.000	0.000	0.000	0.000
28	A	29	VAL	0	0.009	0.008	34.360	0.004	0.004	0.000	0.000	0.000	0.000
29	A	30	THR	0	-0.041	-0.016	34.698	0.004	0.004	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.016	0.002	36.959	0.002	0.002	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.080	0.034	38.782	0.002	0.002	0.000	0.000	0.000	0.000
32	A	33	PRO	0	0.019	0.017	42.579	0.000	0.000	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.838	0.915	45.440	0.037	0.037	0.000	0.000	0.000	0.000
34	A	35	GLY	0	-0.002	0.024	41.041	0.000	0.000	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.798	0.875	38.618	0.046	0.046	0.000	0.000	0.000	0.000
36	A	37	ASN	0	0.001	-0.008	38.348	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.015	0.013	31.652	0.001	0.001	0.000	0.000	0.000	0.000
38	A	39	VAL	0	-0.029	-0.019	33.183	0.001	0.001	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.000	0.003	28.462	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.845	-0.926	28.779	-0.055	-0.055	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.862	0.928	28.711	0.053	0.053	0.000	0.000	0.000	0.000
42	A	43	SER	0	0.005	0.000	26.004	0.001	0.001	0.000	0.000	0.000	0.000
43	A	44	PHE	0	-0.030	-0.018	28.600	0.006	0.006	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.003	0.008	32.408	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.011	0.008	35.286	0.000	0.000	0.000	0.000	0.000	0.000
46	A	47	PRO	0	0.053	0.023	33.417	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	48	THR	0	-0.031	-0.005	31.933	0.003	0.003	0.000	0.000	0.000	0.000
48	A	49	ILE	0	-0.034	-0.019	34.376	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	50	THR	0	0.028	0.015	33.398	0.002	0.002	0.000	0.000	0.000	0.000
50	A	51	LYS	1	0.938	0.954	36.702	0.049	0.049	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.766	-0.847	33.372	-0.083	-0.083	0.000	0.000	0.000	0.000
52	A	53	GLY	0	0.032	0.010	32.667	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	54	VAL	0	0.018	0.011	29.837	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	55	SER	0	-0.018	-0.049	28.862	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.073	-0.033	28.541	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	57	ALA	0	0.005	-0.011	26.671	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.817	0.902	24.680	0.092	0.092	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.812	-0.897	23.162	-0.126	-0.126	0.000	0.000	0.000	0.000
59	A	60	ILE	0	-0.063	-0.017	21.989	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.847	-0.901	14.785	-0.286	-0.286	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.074	-0.038	17.352	0.019	0.019	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.909	-0.951	15.670	-0.127	-0.127	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.782	-0.876	14.183	-0.225	-0.225	0.000	0.000	0.000	0.000
64	A	65	LYS	1	0.898	0.931	7.005	0.725	0.725	0.000	0.000	0.000	0.000
65	A	66	PHE	0	-0.010	-0.008	11.965	-0.027	-0.027	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.813	-0.892	14.795	-0.116	-0.116	0.000	0.000	0.000	0.000
67	A	68	ASN	0	-0.004	-0.007	13.690	0.033	0.033	0.000	0.000	0.000	0.000
68	A	69	MET	0	-0.018	0.001	12.317	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.008	-0.001	15.666	0.011	0.011	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.014	0.007	19.310	0.011	0.011	0.000	0.000	0.000	0.000
71	A	72	GLN	0	-0.007	-0.024	16.439	0.020	0.020	0.000	0.000	0.000	0.000
72	A	73	MET	0	-0.033	-0.010	17.402	0.005	0.005	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.002	-0.006	20.196	0.012	0.012	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.825	0.913	20.421	0.184	0.184	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.828	-0.886	20.306	-0.178	-0.178	0.000	0.000	0.000	0.000
76	A	77	VAL	0	0.013	0.010	22.890	0.012	0.012	0.000	0.000	0.000	0.000
77	A	78	ALA	0	-0.004	-0.002	25.557	0.010	0.010	0.000	0.000	0.000	0.000
78	A	79	SER	0	-0.056	-0.022	25.707	0.010	0.010	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.866	0.915	23.648	0.174	0.174	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.048	-0.022	29.526	0.006	0.006	0.000	0.000	0.000	0.000
81	A	82	ASN	0	0.060	0.038	31.846	0.004	0.004	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.799	-0.880	28.871	-0.119	-0.119	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.046	-0.017	32.492	0.004	0.004	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.038	-0.024	34.975	0.005	0.005	0.000	0.000	0.000	0.000
85	A	86	GLY	0	0.038	0.028	36.417	0.004	0.004	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.884	-0.948	36.257	-0.072	-0.072	0.000	0.000	0.000	0.000
87	A	88	GLY	0	0.030	0.006	35.454	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	89	THR	0	-0.030	-0.043	29.154	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	90	THR	0	0.034	0.013	31.327	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	91	THR	0	0.037	0.008	33.298	0.000	0.000	0.000	0.000	0.000	0.000
91	A	92	ALA	0	0.028	0.011	31.189	0.001	0.001	0.000	0.000	0.000	0.000
92	A	93	THR	0	-0.017	-0.008	28.160	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	94	VAL	0	-0.008	-0.007	30.324	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.043	-0.007	33.171	0.002	0.002	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.036	0.012	28.263	0.001	0.001	0.000	0.000	0.000	0.000
96	A	97	GLN	0	0.003	0.004	29.404	0.002	0.002	0.000	0.000	0.000	0.000
97	A	98	ALA	0	-0.007	0.016	30.395	0.002	0.002	0.000	0.000	0.000	0.000
98	A	99	ILE	0	-0.001	-0.008	31.442	0.003	0.003	0.000	0.000	0.000	0.000
99	A	100	ILE	0	0.021	0.009	25.918	0.001	0.001	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.036	-0.023	29.406	0.001	0.001	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.838	-0.920	31.296	-0.056	-0.056	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.042	0.024	31.587	0.003	0.003	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.008	-0.011	25.557	0.001	0.001	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.782	0.883	29.654	0.061	0.061	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.006	0.008	32.835	0.004	0.004	0.000	0.000	0.000	0.000
106	A	107	VAL	0	-0.001	-0.002	27.947	0.003	0.003	0.000	0.000	0.000	0.000
107	A	108	ALA	0	-0.044	-0.017	30.254	0.003	0.003	0.000	0.000	0.000	0.000
108	A	109	ALA	0	-0.058	-0.024	31.463	0.005	0.005	0.000	0.000	0.000	0.000
109	A	110	GLY	0	-0.022	-0.007	33.267	0.004	0.004	0.000	0.000	0.000	0.000
110	A	111	MET	0	-0.046	-0.010	34.217	0.000	0.000	0.000	0.000	0.000	0.000
111	A	112	ASN	0	0.031	-0.011	32.153	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	113	PRO	0	0.053	0.018	28.145	0.000	0.000	0.000	0.000	0.000	0.000
113	A	114	MET	0	0.025	0.010	27.925	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.833	-0.882	31.359	-0.059	-0.059	0.000	0.000	0.000	0.000
115	A	116	LEU	0	0.015	0.004	32.350	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.864	0.934	28.750	0.103	0.103	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.851	0.932	32.474	0.069	0.069	0.000	0.000	0.000	0.000
118	A	119	GLY	0	-0.008	-0.009	35.352	0.003	0.003	0.000	0.000	0.000	0.000
119	A	120	ILE	0	0.007	0.004	32.357	0.002	0.002	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.809	-0.896	32.981	-0.090	-0.090	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.860	0.936	35.841	0.052	0.052	0.000	0.000	0.000	0.000
122	A	123	ALA	0	-0.005	-0.011	38.965	0.003	0.003	0.000	0.000	0.000	0.000
123	A	124	VAL	0	0.029	0.012	35.499	0.002	0.002	0.000	0.000	0.000	0.000
124	A	125	THR	0	-0.028	-0.024	38.321	0.000	0.000	0.000	0.000	0.000	0.000
125	A	126	ALA	0	-0.028	-0.018	40.227	0.002	0.002	0.000	0.000	0.000	0.000
126	A	127	ALA	0	-0.001	-0.007	40.893	0.002	0.002	0.000	0.000	0.000	0.000
127	A	128	VAL	0	-0.011	-0.005	39.006	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.802	-0.890	42.236	-0.054	-0.054	0.000	0.000	0.000	0.000
129	A	130	GLU	-1	-0.855	-0.923	45.609	-0.040	-0.040	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.005	-0.010	42.122	0.001	0.001	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.801	0.885	43.311	0.058	0.058	0.000	0.000	0.000	0.000
132	A	133	ALA	0	-0.040	-0.013	47.476	0.002	0.002	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.061	-0.020	47.752	0.002	0.002	0.000	0.000	0.000	0.000
134	A	135	SER	0	-0.018	-0.004	47.988	0.001	0.001	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.005	0.003	50.238	0.002	0.002	0.000	0.000	0.000	0.000
136	A	137	PRO	0	0.005	-0.007	51.388	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	138	CYS	0	0.024	0.035	50.540	0.002	0.002	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.026	-0.020	52.552	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.805	-0.893	55.197	-0.035	-0.035	0.000	0.000	0.000	0.000
140	A	141	SER	0	0.075	0.018	55.883	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.916	0.966	56.668	0.031	0.031	0.000	0.000	0.000	0.000
142	A	143	ALA	0	-0.019	-0.022	55.141	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	ILE	0	0.006	-0.002	51.381	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	145	ALA	0	0.022	0.024	52.423	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	146	GLN	0	0.023	0.029	54.045	0.001	0.001	0.000	0.000	0.000	0.000
146	A	147	VAL	0	0.046	0.017	48.660	0.000	0.000	0.000	0.000	0.000	0.000
147	A	148	GLY	0	0.054	0.042	49.166	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	149	THR	0	-0.025	-0.036	49.940	0.000	0.000	0.000	0.000	0.000	0.000
149	A	150	ILE	0	-0.059	-0.021	48.855	0.000	0.000	0.000	0.000	0.000	0.000
150	A	151	SER	0	-0.027	-0.026	45.790	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	152	ALA	0	0.002	0.021	46.381	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	153	ASN	0	-0.014	-0.013	46.013	0.001	0.001	0.000	0.000	0.000	0.000
153	A	154	SER	0	-0.021	-0.017	49.703	0.002	0.002	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	-0.807	-0.869	51.692	-0.035	-0.035	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.892	-0.964	53.372	-0.032	-0.032	0.000	0.000	0.000	0.000
156	A	157	THR	0	-0.091	-0.050	54.554	0.001	0.001	0.000	0.000	0.000	0.000
157	A	158	VAL	0	0.007	0.008	48.658	0.000	0.000	0.000	0.000	0.000	0.000
158	A	159	GLY	0	0.007	0.010	51.714	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.785	0.857	53.123	0.032	0.032	0.000	0.000	0.000	0.000
160	A	161	LEU	0	0.010	0.015	52.377	0.000	0.000	0.000	0.000	0.000	0.000
161	A	162	ILE	0	0.014	0.016	47.928	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	ALA	0	-0.022	-0.009	51.283	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.827	-0.903	54.224	-0.032	-0.032	0.000	0.000	0.000	0.000
164	A	165	ALA	0	0.047	0.031	51.230	0.001	0.001	0.000	0.000	0.000	0.000
165	A	166	MET	0	-0.020	-0.016	48.180	0.000	0.000	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.949	-0.948	52.700	-0.033	-0.033	0.000	0.000	0.000	0.000
167	A	168	LYS	1	0.769	0.867	54.601	0.035	0.035	0.000	0.000	0.000	0.000
168	A	169	VAL	0	0.005	0.012	49.999	0.000	0.000	0.000	0.000	0.000	0.000
169	A	170	GLY	0	0.020	0.024	51.679	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	171	LYS	1	0.843	0.888	50.219	0.041	0.041	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.955	-0.974	46.877	-0.050	-0.050	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.014	0.032	46.339	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	174	VAL	0	-0.005	-0.001	43.642	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	175	ILE	0	0.006	0.001	45.423	0.002	0.002	0.000	0.000	0.000	0.000
175	A	176	THR	0	-0.015	-0.008	42.860	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	177	VAL	0	0.002	-0.005	43.867	0.003	0.003	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.841	-0.912	44.113	-0.048	-0.048	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.803	-0.931	44.614	-0.046	-0.046	0.000	0.000	0.000	0.000
179	A	180	GLY	0	0.017	0.009	47.484	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	THR	0	-0.095	-0.066	51.318	0.001	0.001	0.000	0.000	0.000	0.000
181	A	182	GLY	0	-0.021	-0.016	54.164	0.001	0.001	0.000	0.000	0.000	0.000
182	A	183	LEU	0	-0.033	-0.004	55.357	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	184	GLN	0	-0.056	-0.032	57.201	0.000	0.000	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.745	-0.853	53.396	-0.036	-0.036	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.823	-0.887	54.117	-0.033	-0.033	0.000	0.000	0.000	0.000
186	A	187	LEU	0	-0.040	-0.015	52.816	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	188	ASP	-1	-0.856	-0.898	53.407	-0.033	-0.033	0.000	0.000	0.000	0.000
188	A	189	VAL	0	-0.015	-0.029	52.274	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	190	VAL	0	-0.044	0.002	49.619	0.001	0.001	0.000	0.000	0.000	0.000
190	A	191	GLU	-1	-0.827	-0.917	50.812	-0.040	-0.040	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.012	-0.011	46.824	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	193	MET	0	-0.036	-0.004	41.971	0.001	0.001	0.000	0.000	0.000	0.000
193	A	194	GLN	0	0.058	0.020	39.540	0.000	0.000	0.000	0.000	0.000	0.000
194	A	195	PHE	0	-0.027	-0.031	35.685	0.001	0.001	0.000	0.000	0.000	0.000
195	A	196	ASP	-1	-0.857	-0.921	35.131	-0.078	-0.078	0.000	0.000	0.000	0.000
196	A	197	ARG	1	0.784	0.876	31.294	0.091	0.091	0.000	0.000	0.000	0.000
197	A	198	GLY	0	0.075	0.069	30.531	0.005	0.005	0.000	0.000	0.000	0.000
198	A	199	TYR	0	-0.077	-0.032	26.392	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	200	LEU	0	-0.046	-0.026	26.156	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	201	SER	0	-0.002	-0.013	24.218	-0.015	-0.015	0.000	0.000	0.000	0.000
201	A	202	PRO	0	0.041	0.032	22.491	0.010	0.010	0.000	0.000	0.000	0.000
202	A	203	TYR	0	-0.031	-0.026	19.797	0.002	0.002	0.000	0.000	0.000	0.000
203	A	204	PHE	0	-0.004	-0.006	25.794	0.007	0.007	0.000	0.000	0.000	0.000
204	A	205	ILE	0	-0.066	-0.010	27.357	0.007	0.007	0.000	0.000	0.000	0.000
205	A	206	ASN	0	-0.034	-0.020	30.411	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	207	LYS	1	0.840	0.920	33.485	0.072	0.072	0.000	0.000	0.000	0.000
207	A	208	PRO	0	0.028	-0.001	30.789	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.918	-0.954	32.174	-0.072	-0.072	0.000	0.000	0.000	0.000
209	A	210	THR	0	0.012	0.017	34.505	0.002	0.002	0.000	0.000	0.000	0.000
210	A	211	GLY	0	-0.015	-0.001	30.498	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	212	ALA	0	0.025	0.014	30.654	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	213	VAL	0	-0.047	-0.030	31.532	0.001	0.001	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.784	-0.887	34.088	-0.060	-0.060	0.000	0.000	0.000	0.000
214	A	215	LEU	0	-0.054	-0.027	35.796	0.001	0.001	0.000	0.000	0.000	0.000
215	A	216	GLU	-1	-0.790	-0.870	39.742	-0.049	-0.049	0.000	0.000	0.000	0.000
216	A	217	SER	0	-0.039	-0.033	43.440	0.001	0.001	0.000	0.000	0.000	0.000
217	A	218	PRO	0	-0.079	-0.020	40.705	0.001	0.001	0.000	0.000	0.000	0.000
218	A	219	PHE	0	0.065	0.018	42.046	0.001	0.001	0.000	0.000	0.000	0.000
219	A	220	ILE	0	-0.026	-0.022	40.170	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	221	LEU	0	0.030	0.022	36.809	0.002	0.002	0.000	0.000	0.000	0.000
221	A	222	LEU	0	-0.016	-0.001	38.750	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	223	ALA	0	0.013	0.003	36.411	0.003	0.003	0.000	0.000	0.000	0.000
223	A	224	ASP	-1	-0.861	-0.929	36.589	-0.064	-0.064	0.000	0.000	0.000	0.000
224	A	225	LYS	1	0.812	0.888	33.910	0.065	0.065	0.000	0.000	0.000	0.000
225	A	226	LYS	1	0.770	0.882	26.361	0.114	0.114	0.000	0.000	0.000	0.000
226	A	227	ILE	0	0.043	0.022	30.475	0.004	0.004	0.000	0.000	0.000	0.000
227	A	228	SER	0	0.033	0.010	26.427	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	229	ASN	0	-0.088	-0.073	26.756	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	230	ILE	0	0.022	-0.003	29.236	0.003	0.003	0.000	0.000	0.000	0.000
230	A	231	ARG	1	0.858	0.903	28.541	0.062	0.062	0.000	0.000	0.000	0.000
231	A	232	GLU	-1	-0.760	-0.868	33.573	-0.061	-0.061	0.000	0.000	0.000	0.000
232	A	233	MET	0	0.006	0.009	33.173	0.001	0.001	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.055	-0.008	34.754	0.001	0.001	0.000	0.000	0.000	0.000
234	A	235	PRO	0	0.069	0.043	37.129	0.001	0.001	0.000	0.000	0.000	0.000
235	A	236	VAL	0	0.041	0.020	38.665	0.001	0.001	0.000	0.000	0.000	0.000
236	A	237	LEU	0	-0.019	-0.015	33.756	0.000	0.000	0.000	0.000	0.000	0.000
237	A	238	GLU	-1	-0.928	-0.974	38.290	-0.037	-0.037	0.000	0.000	0.000	0.000
238	A	239	ALA	0	-0.015	-0.007	40.736	0.002	0.002	0.000	0.000	0.000	0.000
239	A	240	VAL	0	0.016	0.002	39.084	0.001	0.001	0.000	0.000	0.000	0.000
240	A	241	ALA	0	-0.001	0.002	39.536	0.001	0.001	0.000	0.000	0.000	0.000
241	A	242	LYS	1	0.854	0.934	41.369	0.032	0.032	0.000	0.000	0.000	0.000
242	A	243	ALA	0	0.005	0.010	44.660	0.002	0.002	0.000	0.000	0.000	0.000
243	A	244	GLY	0	-0.036	-0.007	43.522	0.001	0.001	0.000	0.000	0.000	0.000
244	A	245	LYS	1	0.872	0.936	43.045	0.039	0.039	0.000	0.000	0.000	0.000
245	A	246	PRO	0	-0.008	0.001	38.450	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	247	LEU	0	-0.018	-0.001	36.666	0.002	0.002	0.000	0.000	0.000	0.000
247	A	248	LEU	0	0.013	0.010	35.204	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	249	ILE	0	-0.022	-0.018	32.913	0.003	0.003	0.000	0.000	0.000	0.000
249	A	250	ILE	0	0.022	0.013	34.312	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	251	ALA	0	0.049	0.029	32.705	0.004	0.004	0.000	0.000	0.000	0.000
251	A	252	GLU	-1	-0.872	-0.925	31.169	-0.087	-0.087	0.000	0.000	0.000	0.000
252	A	253	ASP	-1	-0.819	-0.920	27.062	-0.135	-0.135	0.000	0.000	0.000	0.000
253	A	254	VAL	0	0.033	0.031	28.208	0.007	0.007	0.000	0.000	0.000	0.000
254	A	255	GLU	-1	-0.799	-0.901	24.321	-0.137	-0.137	0.000	0.000	0.000	0.000
255	A	256	GLY	0	0.014	-0.005	21.730	0.008	0.008	0.000	0.000	0.000	0.000
256	A	257	GLU	-1	-0.770	-0.848	22.811	-0.078	-0.078	0.000	0.000	0.000	0.000
257	A	258	ALA	0	0.051	0.044	24.651	0.004	0.004	0.000	0.000	0.000	0.000
258	A	259	LEU	0	-0.007	0.005	22.775	0.003	0.003	0.000	0.000	0.000	0.000
259	A	260	ALA	0	0.011	0.003	21.830	0.001	0.001	0.000	0.000	0.000	0.000
260	A	261	THR	0	-0.041	-0.034	23.644	0.006	0.006	0.000	0.000	0.000	0.000
261	A	262	LEU	0	0.023	0.016	26.886	0.005	0.005	0.000	0.000	0.000	0.000
262	A	263	VAL	0	0.028	0.018	23.499	0.004	0.004	0.000	0.000	0.000	0.000
263	A	264	VAL	0	-0.038	-0.023	23.657	0.005	0.005	0.000	0.000	0.000	0.000
264	A	265	ASN	0	-0.049	-0.043	26.357	0.011	0.011	0.000	0.000	0.000	0.000
265	A	266	THR	0	0.034	0.021	29.184	0.006	0.006	0.000	0.000	0.000	0.000
266	A	267	MET	0	-0.047	-0.011	23.603	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	268	ARG	1	0.832	0.908	26.434	0.073	0.073	0.000	0.000	0.000	0.000
268	A	269	GLY	0	0.009	0.008	30.690	0.004	0.004	0.000	0.000	0.000	0.000
269	A	270	ILE	0	-0.053	0.000	32.593	0.003	0.003	0.000	0.000	0.000	0.000
270	A	271	VAL	0	0.054	0.015	34.339	0.003	0.003	0.000	0.000	0.000	0.000
271	A	272	LYS	1	0.879	0.959	34.184	0.056	0.056	0.000	0.000	0.000	0.000
272	A	273	VAL	0	0.001	-0.013	32.837	0.003	0.003	0.000	0.000	0.000	0.000
273	A	274	ALA	0	0.009	0.014	31.476	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	275	ALA	0	0.003	0.002	29.766	0.004	0.004	0.000	0.000	0.000	0.000
275	A	276	VAL	0	0.036	0.013	30.526	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	277	LYS	1	0.836	0.903	25.425	0.136	0.136	0.000	0.000	0.000	0.000
277	A	278	ALA	0	0.061	0.031	31.791	0.002	0.002	0.000	0.000	0.000	0.000
278	A	279	PRO	0	0.019	0.023	34.477	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	280	GLY	0	0.025	0.008	36.321	0.003	0.003	0.000	0.000	0.000	0.000
280	A	281	PHE	0	0.004	-0.023	34.088	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	282	GLY	0	0.034	0.016	36.048	0.003	0.003	0.000	0.000	0.000	0.000
282	A	283	ASP	-1	-0.827	-0.918	38.277	-0.054	-0.054	0.000	0.000	0.000	0.000
283	A	284	ARG	1	0.899	0.949	37.840	0.067	0.067	0.000	0.000	0.000	0.000
284	A	285	ARG	1	0.848	0.938	33.016	0.081	0.081	0.000	0.000	0.000	0.000
285	A	286	LYS	1	0.807	0.889	38.807	0.059	0.059	0.000	0.000	0.000	0.000
286	A	287	ALA	0	-0.023	-0.010	42.040	0.002	0.002	0.000	0.000	0.000	0.000
287	A	288	MET	0	0.023	-0.001	40.993	0.001	0.001	0.000	0.000	0.000	0.000
288	A	289	LEU	0	-0.017	0.005	38.104	0.000	0.000	0.000	0.000	0.000	0.000
289	A	290	GLN	0	0.047	0.021	41.944	0.001	0.001	0.000	0.000	0.000	0.000
290	A	291	ASP	-1	-0.793	-0.859	45.010	-0.046	-0.046	0.000	0.000	0.000	0.000
291	A	292	ILE	0	0.028	0.008	40.410	0.001	0.001	0.000	0.000	0.000	0.000
292	A	293	ALA	0	0.002	0.018	44.550	0.001	0.001	0.000	0.000	0.000	0.000
293	A	294	THR	0	-0.039	-0.034	45.867	0.002	0.002	0.000	0.000	0.000	0.000
294	A	295	LEU	0	-0.012	0.004	46.059	0.001	0.001	0.000	0.000	0.000	0.000
295	A	296	THR	0	-0.051	-0.047	44.180	0.000	0.000	0.000	0.000	0.000	0.000
296	A	297	GLY	0	0.010	0.022	47.537	0.001	0.001	0.000	0.000	0.000	0.000
297	A	298	GLY	0	0.005	0.007	46.798	0.001	0.001	0.000	0.000	0.000	0.000
298	A	299	THR	0	-0.084	-0.065	46.222	0.001	0.001	0.000	0.000	0.000	0.000
299	A	300	VAL	0	-0.033	-0.013	41.573	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	301	ILE	0	0.028	-0.003	40.802	0.002	0.002	0.000	0.000	0.000	0.000
301	A	302	SER	0	0.034	-0.001	40.528	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	303	GLU	-1	-0.813	-0.901	36.292	-0.057	-0.057	0.000	0.000	0.000	0.000
303	A	304	GLU	-1	-0.906	-0.949	40.066	-0.051	-0.051	0.000	0.000	0.000	0.000
304	A	305	ILE	0	-0.072	-0.031	42.733	0.002	0.002	0.000	0.000	0.000	0.000
305	A	306	GLY	0	-0.032	-0.010	44.119	0.002	0.002	0.000	0.000	0.000	0.000
306	A	307	MET	0	-0.057	0.000	43.481	0.001	0.001	0.000	0.000	0.000	0.000
307	A	308	GLU	-1	-0.779	-0.870	40.899	-0.037	-0.037	0.000	0.000	0.000	0.000
308	A	309	LEU	0	-0.001	-0.008	36.197	0.001	0.001	0.000	0.000	0.000	0.000
309	A	310	GLU	-1	-0.900	-0.964	38.578	-0.045	-0.045	0.000	0.000	0.000	0.000
310	A	311	LYS	1	0.705	0.822	41.060	0.036	0.036	0.000	0.000	0.000	0.000
311	A	312	ALA	0	-0.001	0.027	42.252	0.001	0.001	0.000	0.000	0.000	0.000
312	A	313	THR	0	-0.068	-0.049	44.314	0.001	0.001	0.000	0.000	0.000	0.000
313	A	314	LEU	0	-0.049	-0.042	44.345	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	315	GLU	-1	-0.897	-0.959	46.641	-0.033	-0.033	0.000	0.000	0.000	0.000
315	A	316	ASP	-1	-0.820	-0.865	45.337	-0.038	-0.038	0.000	0.000	0.000	0.000
316	A	317	LEU	0	-0.091	-0.036	41.357	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	318	GLY	0	0.093	0.060	44.397	0.002	0.002	0.000	0.000	0.000	0.000
318	A	319	GLN	0	-0.060	-0.050	44.724	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	320	ALA	0	0.032	0.015	44.404	0.000	0.000	0.000	0.000	0.000	0.000
320	A	321	LYS	1	0.870	0.957	46.318	0.043	0.043	0.000	0.000	0.000	0.000
321	A	322	ARG	1	0.731	0.810	41.894	0.052	0.052	0.000	0.000	0.000	0.000
322	A	323	VAL	0	-0.021	0.000	38.267	0.000	0.000	0.000	0.000	0.000	0.000
323	A	324	VAL	0	0.024	0.008	37.547	0.000	0.000	0.000	0.000	0.000	0.000
324	A	325	ILE	0	-0.048	-0.016	32.567	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	326	ASN	0	0.035	0.011	32.741	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	327	LYS	1	0.828	0.899	26.119	0.128	0.128	0.000	0.000	0.000	0.000
327	A	328	ASP	-1	-0.877	-0.952	28.964	-0.122	-0.122	0.000	0.000	0.000	0.000
328	A	329	THR	0	-0.027	-0.010	31.321	0.004	0.004	0.000	0.000	0.000	0.000
329	A	330	THR	0	0.004	-0.006	34.558	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	331	THR	0	-0.018	-0.017	36.695	0.001	0.001	0.000	0.000	0.000	0.000
331	A	332	ILE	0	-0.025	-0.010	40.376	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	333	ILE	0	0.018	0.004	43.009	0.001	0.001	0.000	0.000	0.000	0.000
333	A	334	ASP	-1	-0.802	-0.925	46.209	-0.040	-0.040	0.000	0.000	0.000	0.000
334	A	335	GLY	0	-0.057	-0.024	47.701	0.000	0.000	0.000	0.000	0.000	0.000
335	A	336	VAL	0	-0.009	-0.020	48.536	0.001	0.001	0.000	0.000	0.000	0.000
336	A	337	GLY	0	-0.023	0.005	50.504	0.001	0.001	0.000	0.000	0.000	0.000
337	A	338	GLU	-1	-0.893	-0.960	51.951	-0.029	-0.029	0.000	0.000	0.000	0.000
338	A	339	GLU	-1	-0.824	-0.896	55.479	-0.030	-0.030	0.000	0.000	0.000	0.000
339	A	340	ALA	0	-0.021	-0.021	57.276	0.000	0.000	0.000	0.000	0.000	0.000
340	A	341	ALA	0	-0.029	-0.009	54.277	0.000	0.000	0.000	0.000	0.000	0.000
341	A	342	ILE	0	0.035	0.022	51.810	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	343	GLN	0	-0.046	-0.033	54.045	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	344	GLY	0	-0.002	0.000	57.220	0.000	0.000	0.000	0.000	0.000	0.000
344	A	345	ARG	1	0.829	0.899	47.399	0.043	0.043	0.000	0.000	0.000	0.000
345	A	346	VAL	0	0.035	0.007	52.996	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	347	ALA	0	-0.025	-0.009	54.501	0.000	0.000	0.000	0.000	0.000	0.000
347	A	348	GLN	0	-0.033	-0.018	53.099	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	349	ILE	0	-0.035	-0.009	49.625	0.000	0.000	0.000	0.000	0.000	0.000
349	A	350	ARG	1	0.954	0.970	53.112	0.034	0.034	0.000	0.000	0.000	0.000
350	A	351	GLN	0	-0.013	0.006	56.157	0.001	0.001	0.000	0.000	0.000	0.000
351	A	352	GLN	0	0.069	0.019	51.146	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	353	ILE	0	-0.069	-0.036	52.476	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	354	GLU	-1	-0.984	-0.991	54.691	-0.030	-0.030	0.000	0.000	0.000	0.000
354	A	355	GLU	-1	-0.966	-0.971	55.804	-0.031	-0.031	0.000	0.000	0.000	0.000
355	A	356	ALA	0	-0.006	-0.001	52.047	0.000	0.000	0.000	0.000	0.000	0.000
356	A	357	THR	0	-0.036	-0.022	54.078	0.000	0.000	0.000	0.000	0.000	0.000
357	A	358	SER	0	-0.077	-0.077	48.987	0.000	0.000	0.000	0.000	0.000	0.000
358	A	359	ASP	-1	-0.819	-0.895	50.836	-0.038	-0.038	0.000	0.000	0.000	0.000
359	A	360	TYR	0	0.030	0.025	41.482	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	361	ASP	-1	-0.854	-0.911	46.935	-0.048	-0.048	0.000	0.000	0.000	0.000
361	A	362	ARG	1	0.872	0.925	48.265	0.037	0.037	0.000	0.000	0.000	0.000
362	A	363	GLU	-1	-0.927	-0.955	46.026	-0.051	-0.051	0.000	0.000	0.000	0.000
363	A	364	LYS	1	0.801	0.888	42.365	0.057	0.057	0.000	0.000	0.000	0.000
364	A	365	LEU	0	-0.028	-0.002	46.004	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	366	GLN	0	0.023	-0.014	48.978	0.001	0.001	0.000	0.000	0.000	0.000
366	A	367	GLU	-1	-0.835	-0.894	42.264	-0.061	-0.061	0.000	0.000	0.000	0.000
367	A	368	ARG	1	0.846	0.913	44.662	0.047	0.047	0.000	0.000	0.000	0.000
368	A	369	VAL	0	-0.002	-0.002	47.073	0.000	0.000	0.000	0.000	0.000	0.000
369	A	370	ALA	0	-0.023	-0.001	48.262	0.001	0.001	0.000	0.000	0.000	0.000
370	A	371	LYS	1	0.830	0.899	41.014	0.062	0.062	0.000	0.000	0.000	0.000
371	A	372	LEU	0	-0.042	-0.023	46.842	0.000	0.000	0.000	0.000	0.000	0.000
372	A	373	ALA	0	-0.002	-0.006	48.958	0.001	0.001	0.000	0.000	0.000	0.000
373	A	374	GLY	0	-0.010	0.014	50.359	0.001	0.001	0.000	0.000	0.000	0.000
374	A	375	GLY	0	-0.005	0.014	49.694	0.001	0.001	0.000	0.000	0.000	0.000
375	A	376	VAL	0	-0.070	-0.040	45.509	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	377	ALA	0	0.030	0.017	48.448	0.002	0.002	0.000	0.000	0.000	0.000
377	A	378	VAL	0	-0.028	-0.026	47.746	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	379	ILE	0	0.010	0.010	48.659	0.002	0.002	0.000	0.000	0.000	0.000
379	A	380	LYS	1	0.824	0.896	48.863	0.035	0.035	0.000	0.000	0.000	0.000
380	A	381	VAL	0	0.002	-0.008	48.128	0.001	0.001	0.000	0.000	0.000	0.000
381	A	382	GLY	0	0.018	0.005	50.835	0.000	0.000	0.000	0.000	0.000	0.000
382	A	383	ALA	0	-0.059	-0.042	52.712	0.000	0.000	0.000	0.000	0.000	0.000
383	A	384	ALA	0	-0.020	-0.006	54.580	0.001	0.001	0.000	0.000	0.000	0.000
384	A	385	THR	0	-0.045	-0.039	52.125	0.001	0.001	0.000	0.000	0.000	0.000
385	A	386	GLU	-1	-0.867	-0.936	47.339	-0.041	-0.041	0.000	0.000	0.000	0.000
386	A	387	VAL	0	0.019	-0.009	46.931	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	388	GLU	-1	-0.819	-0.893	47.728	-0.033	-0.033	0.000	0.000	0.000	0.000
388	A	389	MET	0	-0.039	0.011	47.861	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	390	LYS	1	0.848	0.907	43.858	0.043	0.043	0.000	0.000	0.000	0.000
390	A	391	GLU	-1	-0.871	-0.897	44.712	-0.045	-0.045	0.000	0.000	0.000	0.000
391	A	392	LYS	1	0.861	0.915	45.892	0.035	0.035	0.000	0.000	0.000	0.000
392	A	393	LYS	1	0.802	0.907	41.988	0.054	0.054	0.000	0.000	0.000	0.000
393	A	394	ALA	0	0.032	0.022	41.654	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	395	ARG	1	0.745	0.821	42.884	0.040	0.040	0.000	0.000	0.000	0.000
395	A	396	VAL	0	-0.024	-0.009	45.367	0.000	0.000	0.000	0.000	0.000	0.000
396	A	397	GLU	-1	-0.835	-0.923	40.853	-0.060	-0.060	0.000	0.000	0.000	0.000
397	A	398	ASP	-1	-0.926	-0.947	40.278	-0.063	-0.063	0.000	0.000	0.000	0.000
398	A	399	ALA	0	0.046	0.013	41.925	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	400	LEU	0	-0.023	0.009	42.777	0.001	0.001	0.000	0.000	0.000	0.000
400	A	401	HIS	0	-0.038	-0.034	38.579	-0.003	-0.003	0.000	0.000	0.000	0.000
401	A	402	ALA	0	0.036	0.020	41.813	0.000	0.000	0.000	0.000	0.000	0.000
402	A	403	THR	0	-0.021	-0.038	43.406	0.002	0.002	0.000	0.000	0.000	0.000
403	A	404	ARG	1	0.807	0.913	42.890	0.057	0.057	0.000	0.000	0.000	0.000
404	A	405	ALA	0	0.047	0.022	41.333	0.001	0.001	0.000	0.000	0.000	0.000
405	A	406	ALA	0	-0.025	-0.016	43.195	0.000	0.000	0.000	0.000	0.000	0.000
406	A	407	VAL	0	-0.069	-0.039	46.647	0.002	0.002	0.000	0.000	0.000	0.000
407	A	408	GLU	-1	-0.863	-0.913	41.716	-0.064	-0.064	0.000	0.000	0.000	0.000
408	A	409	GLU	-1	-0.786	-0.869	41.237	-0.066	-0.066	0.000	0.000	0.000	0.000
409	A	410	GLY	0	0.023	0.050	46.043	0.001	0.001	0.000	0.000	0.000	0.000
410	A	411	VAL	0	-0.028	-0.005	46.751	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	412	VAL	0	-0.004	-0.005	45.226	0.002	0.002	0.000	0.000	0.000	0.000
412	A	413	ALA	0	0.016	-0.010	47.987	0.000	0.000	0.000	0.000	0.000	0.000
413	A	414	GLY	0	0.048	0.031	45.710	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	415	GLY	0	-0.008	-0.011	43.840	0.002	0.002	0.000	0.000	0.000	0.000
415	A	416	GLY	0	-0.015	-0.018	42.668	0.000	0.000	0.000	0.000	0.000	0.000
416	A	417	VAL	0	-0.013	-0.012	43.367	0.000	0.000	0.000	0.000	0.000	0.000
417	A	418	ALA	0	0.026	0.021	45.064	0.001	0.001	0.000	0.000	0.000	0.000
418	A	419	LEU	0	0.014	0.006	39.630	0.000	0.000	0.000	0.000	0.000	0.000
419	A	420	ILE	0	0.009	0.006	43.592	0.000	0.000	0.000	0.000	0.000	0.000
420	A	421	ARG	1	0.781	0.900	45.827	0.039	0.039	0.000	0.000	0.000	0.000
421	A	422	VAL	0	0.026	0.023	43.969	0.001	0.001	0.000	0.000	0.000	0.000
422	A	423	ALA	0	0.019	-0.008	43.546	0.001	0.001	0.000	0.000	0.000	0.000
423	A	424	SER	0	-0.122	-0.062	45.296	0.002	0.002	0.000	0.000	0.000	0.000
424	A	425	LYS	1	0.864	0.927	48.887	0.041	0.041	0.000	0.000	0.000	0.000
425	A	426	LEU	0	0.001	0.013	43.988	0.000	0.000	0.000	0.000	0.000	0.000
426	A	427	ALA	0	0.007	0.005	46.934	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	428	ASP	-1	-0.849	-0.920	48.695	-0.035	-0.035	0.000	0.000	0.000	0.000
428	A	429	LEU	0	-0.018	0.018	43.191	0.000	0.000	0.000	0.000	0.000	0.000
429	A	430	ARG	1	0.823	0.888	45.232	0.039	0.039	0.000	0.000	0.000	0.000
430	A	431	GLY	0	0.029	0.002	42.237	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	432	GLN	0	-0.022	-0.010	40.035	0.000	0.000	0.000	0.000	0.000	0.000
432	A	433	ASN	0	0.003	-0.010	38.360	0.001	0.001	0.000	0.000	0.000	0.000
433	A	434	GLU	-1	-0.806	-0.895	42.069	-0.041	-0.041	0.000	0.000	0.000	0.000
434	A	435	ASP	-1	-0.840	-0.907	36.604	-0.054	-0.054	0.000	0.000	0.000	0.000
435	A	436	GLN	0	-0.024	-0.021	37.747	-0.002	-0.002	0.000	0.000	0.000	0.000
436	A	437	ASN	0	-0.012	-0.016	39.249	-0.002	-0.002	0.000	0.000	0.000	0.000
437	A	438	VAL	0	0.009	-0.004	37.437	0.000	0.000	0.000	0.000	0.000	0.000
438	A	439	GLY	0	0.027	0.010	36.327	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	440	ILE	0	-0.041	-0.012	37.195	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	441	LYS	1	0.856	0.923	40.059	0.044	0.044	0.000	0.000	0.000	0.000
441	A	442	VAL	0	-0.026	-0.004	34.097	0.001	0.001	0.000	0.000	0.000	0.000
442	A	443	ALA	0	0.030	0.016	36.752	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	444	LEU	0	-0.036	-0.029	37.658	0.000	0.000	0.000	0.000	0.000	0.000
444	A	445	ARG	1	0.937	0.970	39.177	0.052	0.052	0.000	0.000	0.000	0.000
445	A	446	ALA	0	-0.001	0.004	35.677	0.001	0.001	0.000	0.000	0.000	0.000
446	A	447	MET	0	-0.026	-0.003	37.617	0.000	0.000	0.000	0.000	0.000	0.000
447	A	448	GLU	-1	-0.746	-0.848	40.024	-0.044	-0.044	0.000	0.000	0.000	0.000
448	A	449	ALA	0	-0.034	-0.010	36.897	0.002	0.002	0.000	0.000	0.000	0.000
449	A	450	PRO	0	0.020	0.006	37.559	0.001	0.001	0.000	0.000	0.000	0.000
450	A	451	LEU	0	0.073	0.047	39.424	0.001	0.001	0.000	0.000	0.000	0.000
451	A	452	ARG	1	0.843	0.895	41.224	0.047	0.047	0.000	0.000	0.000	0.000
452	A	453	GLN	0	-0.005	-0.005	37.189	0.000	0.000	0.000	0.000	0.000	0.000
453	A	454	ILE	0	0.034	0.022	40.238	0.001	0.001	0.000	0.000	0.000	0.000
454	A	455	VAL	0	-0.004	0.007	42.729	0.002	0.002	0.000	0.000	0.000	0.000
455	A	456	LEU	0	0.000	0.004	39.646	0.002	0.002	0.000	0.000	0.000	0.000
456	A	457	ASN	0	-0.076	-0.047	38.693	0.002	0.002	0.000	0.000	0.000	0.000
457	A	458	CYS	0	-0.066	-0.035	42.694	0.002	0.002	0.000	0.000	0.000	0.000
458	A	459	GLY	0	-0.060	-0.017	45.644	0.002	0.002	0.000	0.000	0.000	0.000
459	A	460	GLU	-1	-0.882	-0.935	47.145	-0.030	-0.030	0.000	0.000	0.000	0.000
460	A	461	GLU	-1	-0.844	-0.918	47.228	-0.033	-0.033	0.000	0.000	0.000	0.000
461	A	462	PRO	0	-0.048	-0.031	43.765	0.000	0.000	0.000	0.000	0.000	0.000
462	A	463	SER	0	-0.073	-0.064	46.205	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	464	VAL	0	0.022	0.018	48.218	0.000	0.000	0.000	0.000	0.000	0.000
464	A	465	VAL	0	0.047	0.049	48.791	0.000	0.000	0.000	0.000	0.000	0.000
465	A	466	ALA	0	0.024	0.014	46.364	0.000	0.000	0.000	0.000	0.000	0.000
466	A	467	ASN	0	-0.061	-0.032	48.421	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	468	THR	0	-0.018	-0.022	51.404	0.001	0.001	0.000	0.000	0.000	0.000
468	A	469	VAL	0	-0.010	0.000	48.791	0.000	0.000	0.000	0.000	0.000	0.000
469	A	470	LYS	1	0.836	0.902	46.085	0.042	0.042	0.000	0.000	0.000	0.000
470	A	471	GLY	0	-0.037	0.002	51.700	0.000	0.000	0.000	0.000	0.000	0.000
471	A	472	GLY	0	-0.009	-0.008	54.678	0.001	0.001	0.000	0.000	0.000	0.000
472	A	473	ASP	-1	-0.862	-0.936	54.687	-0.035	-0.035	0.000	0.000	0.000	0.000
473	A	474	GLY	0	-0.004	-0.010	53.854	0.000	0.000	0.000	0.000	0.000	0.000
474	A	475	ASN	0	0.014	-0.010	51.065	-0.002	-0.002	0.000	0.000	0.000	0.000
475	A	476	TYR	0	0.003	0.024	53.168	0.000	0.000	0.000	0.000	0.000	0.000
476	A	477	GLY	0	0.006	-0.018	51.628	-0.002	-0.002	0.000	0.000	0.000	0.000
477	A	478	TYR	0	-0.029	-0.027	48.418	0.001	0.001	0.000	0.000	0.000	0.000
478	A	479	ASN	0	0.084	0.022	50.487	-0.003	-0.003	0.000	0.000	0.000	0.000
479	A	480	ALA	0	-0.008	-0.010	47.057	0.001	0.001	0.000	0.000	0.000	0.000
480	A	481	ALA	0	-0.047	-0.028	48.710	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	482	THR	0	-0.051	-0.061	51.126	0.000	0.000	0.000	0.000	0.000	0.000
482	A	483	GLU	-1	-0.806	-0.871	51.567	-0.033	-0.033	0.000	0.000	0.000	0.000
483	A	484	GLU	-1	-0.907	-0.901	54.452	-0.029	-0.029	0.000	0.000	0.000	0.000
484	A	485	TYR	0	0.014	-0.020	53.231	-0.002	-0.002	0.000	0.000	0.000	0.000
485	A	486	GLY	0	0.023	0.010	55.980	0.001	0.001	0.000	0.000	0.000	0.000
486	A	487	ASN	0	-0.051	-0.046	55.600	-0.002	-0.002	0.000	0.000	0.000	0.000
487	A	488	MET	0	-0.002	0.010	49.368	0.001	0.001	0.000	0.000	0.000	0.000
488	A	489	ILE	0	-0.004	0.002	51.106	0.000	0.000	0.000	0.000	0.000	0.000
489	A	490	ASP	-1	-0.874	-0.923	53.728	-0.032	-0.032	0.000	0.000	0.000	0.000
490	A	491	MET	0	-0.088	-0.034	53.892	0.001	0.001	0.000	0.000	0.000	0.000
491	A	492	GLY	0	0.024	0.016	53.043	0.000	0.000	0.000	0.000	0.000	0.000
492	A	493	ILE	0	-0.039	-0.007	48.262	-0.002	-0.002	0.000	0.000	0.000	0.000
493	A	494	LEU	0	-0.042	-0.029	47.887	0.000	0.000	0.000	0.000	0.000	0.000
494	A	495	ASP	-1	-0.771	-0.881	42.888	-0.056	-0.056	0.000	0.000	0.000	0.000
495	A	496	PRO	0	0.035	0.004	42.626	0.001	0.001	0.000	0.000	0.000	0.000
496	A	497	THR	0	-0.049	-0.054	42.880	-0.002	-0.002	0.000	0.000	0.000	0.000
497	A	498	LYS	1	0.838	0.929	38.667	0.068	0.068	0.000	0.000	0.000	0.000
498	A	499	VAL	0	0.046	0.034	38.119	-0.004	-0.004	0.000	0.000	0.000	0.000
499	A	500	THR	0	-0.023	-0.007	37.689	-0.004	-0.004	0.000	0.000	0.000	0.000
500	A	501	ARG	1	0.771	0.837	36.759	0.071	0.071	0.000	0.000	0.000	0.000
501	A	502	SER	0	-0.040	-0.033	34.716	-0.004	-0.004	0.000	0.000	0.000	0.000
502	A	503	ALA	0	0.009	0.005	33.754	-0.006	-0.006	0.000	0.000	0.000	0.000
503	A	504	LEU	0	-0.002	-0.002	33.527	-0.004	-0.004	0.000	0.000	0.000	0.000
504	A	505	GLN	0	0.011	0.002	34.082	-0.002	-0.002	0.000	0.000	0.000	0.000
505	A	506	TYR	0	-0.002	0.004	29.371	-0.006	-0.006	0.000	0.000	0.000	0.000
506	A	507	ALA	0	0.004	0.006	29.129	-0.008	-0.008	0.000	0.000	0.000	0.000
507	A	508	ALA	0	0.003	-0.011	29.637	-0.004	-0.004	0.000	0.000	0.000	0.000
508	A	509	SER	0	-0.052	-0.005	28.095	-0.004	-0.004	0.000	0.000	0.000	0.000
509	A	510	VAL	0	0.038	0.013	23.388	-0.006	-0.006	0.000	0.000	0.000	0.000
510	A	511	ALA	0	0.032	0.008	25.278	-0.006	-0.006	0.000	0.000	0.000	0.000
511	A	512	GLY	0	-0.007	-0.015	27.352	0.001	0.001	0.000	0.000	0.000	0.000
512	A	513	LEU	0	0.006	-0.002	23.117	0.000	0.000	0.000	0.000	0.000	0.000
513	A	514	MET	0	0.004	0.004	22.063	-0.007	-0.007	0.000	0.000	0.000	0.000
514	A	515	ILE	0	-0.040	-0.014	23.813	0.002	0.002	0.000	0.000	0.000	0.000
515	A	516	THR	0	-0.075	-0.044	24.726	0.006	0.006	0.000	0.000	0.000	0.000
516	A	517	THR	0	-0.049	-0.015	19.268	-0.010	-0.010	0.000	0.000	0.000	0.000
517	A	518	GLU	-1	-0.805	-0.894	21.564	-0.101	-0.101	0.000	0.000	0.000	0.000
518	A	519	CYS	0	-0.079	-0.034	15.896	-0.005	-0.005	0.000	0.000	0.000	0.000
519	A	520	MET	0	-0.013	0.013	14.396	0.002	0.002	0.000	0.000	0.000	0.000
520	A	521	VAL	0	0.016	0.003	8.602	0.007	0.007	0.000	0.000	0.000	0.000
521	A	522	THR	0	0.044	0.020	8.108	-0.044	-0.044	0.000	0.000	0.000	0.000
522	A	523	ASP	-1	-0.807	-0.892	3.483	-2.699	-1.971	0.027	-0.382	-0.373	-0.003
523	A	524	LEU	0	0.001	0.002	5.248	0.329	0.329	0.000	0.000	0.000	0.000
524	A	525	PRO	0	0.006	0.015	7.183	0.043	0.043	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)